ChemSpider 2D Image | N-(4-Methylphenyl)-2-(3-pyridinyl)-4-quinazolinamine | C20H16N4

N-(4-Methylphenyl)-2-(3-pyridinyl)-4-quinazolinamine

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID804827

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Quinazolinamine, N-(4-methylphenyl)-2-(3-pyridinyl)- [ACD/Index Name]
N-(4-Methylphenyl)-2-(3-pyridinyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-2-(3-pyridinyl)-4-quinazolinamine [ACD/IUPAC Name]
N-(4-Méthylphényl)-2-(3-pyridinyl)-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-2-(pyridin-3-yl)quinazolin-4-amine
(2-Pyridin-3-yl-quinazolin-4-yl)-p-tolyl-amine
(4-methylphenyl)(2-(3-pyridyl)quinazolin-4-yl)amine
381207-18-7 [RN]
N-(4-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine
p-tolyl-[2-(3-pyridyl)quinazolin-4-yl]amine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00510387 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.5±28.7 °C
    Index of Refraction: 1.702
    Molar Refractivity: 97.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 226.49
    ACD/KOC (pH 5.5): 1429.13
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 402.75
    ACD/KOC (pH 7.4): 2541.29
    Polar Surface Area: 51 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 250.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-010  (Modified Grain method)
    Subcooled liquid VP: 5.09E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.361
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7256 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -12.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2652
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0849  (months      )
   Biowin4 (Primary Survey Model) :   3.2014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2683
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3176
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.79E-006 Pa (5.09E-008 mm Hg)
  Log Koa (Koawin est  ): 17.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  3.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1587 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.419E+005
      Log Koc:  5.152 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.801 (BCF = 632.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+011  hours   (6.999E+009 days)
    Half-Life from Model Lake : 1.833E+012  hours   (7.636E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.7e-007        1.25         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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